5-benzylselanylpentanoic acid

C12H16O2Se — CID 14962398

IUPAC5-benzylselanylpentanoic acid
SMILESO=C(O)CCCC[Se]Cc1ccccc1
InChIInChI=1S/C12H16O2Se/c13-12(14)8-4-5-9-15-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,13,14)
InChIKeyLXOLRIZHQOPHSW-UHFFFAOYSA-N
MW271.22 g/mol
LogP2.56
Rot. Bonds7

About 5-benzylselanylpentanoic acid

5-benzylselanylpentanoic acid (PubChem CID 14962398) has the molecular formula C12H16O2Se and a molecular weight of 271.22 g/mol. Its IUPAC name is 5-benzylselanylpentanoic acid.

Molecular Properties

Compound Name5-benzylselanylpentanoic acid
PubChem CID14962398
Molecular FormulaC12H16O2Se
Molecular Weight271.22 g/mol
Exact Mass272.03
IUPAC Name5-benzylselanylpentanoic acid
SMILESO=C(O)CCCC[Se]Cc1ccccc1
InChIInChI=1S/C12H16O2Se/c13-12(14)8-4-5-9-15-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,13,14)
InChIKeyLXOLRIZHQOPHSW-UHFFFAOYSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6-(5-carboxypentylselanyl)hexanoic acid
CID 549581
15-phenylpentadecanoic acid
CID 2737151
2-benzylselanylethanol
CID 3800027
8-oxo-9-phenylnonanoic acid
CID 58119944
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933
8-benzylsulfonyloctanoic acid
CID 66874848
benzenethiol;hexanedioic acid
CID 70583090
5-phenylpentanoic acid;2-phosphonoacetic acid
CID 67686040
2,2-dibenzylnonanedioic acid
CID 54417441
6-(benzylamino)-6-oxohexanoic acid
CID 43529432

Frequently Asked Questions

What is the IUPAC name of 5-benzylselanylpentanoic acid?
The IUPAC name of 5-benzylselanylpentanoic acid (CID 14962398) is 5-benzylselanylpentanoic acid.
What is the SMILES notation for 5-benzylselanylpentanoic acid?
The canonical SMILES for 5-benzylselanylpentanoic acid is O=C(O)CCCC[Se]Cc1ccccc1.
What is the InChIKey of 5-benzylselanylpentanoic acid?
The InChIKey is LXOLRIZHQOPHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2Se/c13-12(14)8-4-5-9-15-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,13,14).
What are the key properties of 5-benzylselanylpentanoic acid?
5-benzylselanylpentanoic acid has a molecular weight of 271.22 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylselanylpentanoic acid is sourced from PubChem (CID 14962398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).